2-Propen-1-one, 1-[(9aS,12aR)-9-(2-chloro-6-hydroxyphenyl)-10-fluoro-3,4,12,1...
C24H22ClFN2O3
2489226-14-2 Copyright (C) 2025 ACS
 31 34  0  0  0  0  0  0  0  0999 V2000
    4.6200    2.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    8.0022    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    8.0022    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    2.6675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1690    8.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5566    8.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0540   10.2910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8289    8.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4926    8.1020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2228    5.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9642    8.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3518    6.1526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2366    7.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7392    5.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5091    8.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0117    6.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8967    7.8878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  4 13  1  0  0  0  0
  5 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 25  1  0  0  0  0
  8 10  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <cas.rn>
2489226-14-2

> <ca.index.name>
2-Propen-1-one, 1-[(9aS,12aR)-9-(2-chloro-6-hydroxyphenyl)-10-fluoro-3,4,12,12a-tetrahydro-8-(1-propyn-1-yl)-6H-pyrazino[2,1-c][1,4]benzoxazepin-2(1H)-yl]-

> <molecular.formula>
C24H22ClFN2O3

> <smiles.canonical>
O=C(C=C)N1CCN2CC3=CC(C#CC)=C(C(F)=C3OCC2C1)C=4C(Cl)=CC=CC4O

> <molecular.weight>
440.90

> <boiling.point.predicted>
612.703±55.00 °C    Press: 760.00 Torr

> <density.predicted>
1.404±0.10 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
7.898±0.40    Most Acidic Temp: 25 °C

$$$$
